3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

C21H15ClN2O4S3 — CID 126842921

About 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126842921) has the molecular formula C21H15ClN2O4S3 and a molecular weight of 491.02 g/mol. Its IUPAC name is 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 126842921
• Molecular Formula: C21H15ClN2O4S3
• Molecular Weight: 491.02 g/mol
• Exact Mass: 489.99
• IUPAC Name: 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1OC
• InChI: InChI=1S/C21H15ClN2O4S3/c1-27-13-8-7-11(9-14(13)28-2)10-16-20(26)24(21(29)31-16)23-19(25)18-17(22)12-5-3-4-6-15(12)30-18/h3-10H,1-2H3,(H,23,25)/b16-10-
• InChIKey: IEHAYMPXZOGZKG-YBEGLDIGSA-N
• XLogP: 5.12
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.02
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 126842921) is 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1OC.

What is the InChIKey of 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is IEHAYMPXZOGZKG-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H15ClN2O4S3/c1-27-13-8-7-11(9-14(13)28-2)10-16-20(26)24(21(29)31-16)23-19(25)18-17(22)12-5-3-4-6-15(12)30-18/h3-10H,1-2H3,(H,23,25)/b16-10-.

What are the key properties of 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 491.02 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126842921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).